1-methyl-3-nitropyrimidine-2,4-dione

C5H5N3O4 — CID 10702311

IUPAC1-methyl-3-nitropyrimidine-2,4-dione
SMILESCn1ccc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C5H5N3O4/c1-6-3-2-4(9)7(5(6)10)8(11)12/h2-3H,1H3
InChIKeyFQURLBUPULWPSH-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.41
Rot. Bonds1

About 1-methyl-3-nitropyrimidine-2,4-dione

1-methyl-3-nitropyrimidine-2,4-dione (PubChem CID 10702311) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1-methyl-3-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-nitropyrimidine-2,4-dione
PubChem CID10702311
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1-methyl-3-nitropyrimidine-2,4-dione
SMILESCn1ccc(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C5H5N3O4/c1-6-3-2-4(9)7(5(6)10)8(11)12/h2-3H,1H3
InChIKeyFQURLBUPULWPSH-UHFFFAOYSA-N
XLogP-1.41
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4(1H,3H)-Pyrimidinedione, nitro-
CID 151358
Nitrouracil
CID 15310346
1-Ethenyl-3-nitropyrimidine-2,4-dione
CID 69181062
3-Ethenyl-1-nitropyrimidine-2,4-dione
CID 69181065
3-Amino-1-methylpyrimidine-2,4-dione
CID 70041080
Trimethyl-(3-methyl-2,4-dioxopyrimidin-1-yl)azanium
CID 123192138
1-(Dimethylamino)-3-methylpyrimidine-2,4-dione
CID 134560908
1-Nitroso-3-propylpyrimidine-2,4-dione
CID 141331531
1-Methyl-3-nitrosopyrimidine-2,4-dione
CID 141728900
cobalt;3-nitro-1H-pyrimidine-2,4-dione
CID 175023930
6-Azido-1-methyl-3-nitropyrimidine-2,4-dione
CID 20981129

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitropyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-nitropyrimidine-2,4-dione (CID 10702311) is 1-methyl-3-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-nitropyrimidine-2,4-dione is Cn1ccc(=O)n([N+](=O)[O-])c1=O.
What is the InChIKey of 1-methyl-3-nitropyrimidine-2,4-dione?
The InChIKey is FQURLBUPULWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-6-3-2-4(9)7(5(6)10)8(11)12/h2-3H,1H3.
What are the key properties of 1-methyl-3-nitropyrimidine-2,4-dione?
1-methyl-3-nitropyrimidine-2,4-dione has a molecular weight of 171.11 g/mol, XLogP of -1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitropyrimidine-2,4-dione is sourced from PubChem (CID 10702311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).